methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate

C30H31FN4O4S — CID 159593299

About methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate

methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 159593299) has the molecular formula C30H31FN4O4S and a molecular weight of 562.67 g/mol. Its IUPAC name is methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 159593299
• Molecular Formula: C30H31FN4O4S
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.21
• IUPAC Name: methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(C)cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1
• InChI: InChI=1S/C30H31FN4O4S/c1-17-4-10-22(11-5-17)40(37,38)35-16-24(23-14-21(31)15-32-29(23)35)25-12-18(2)13-26(33-25)34-28-20-8-6-19(7-9-20)27(28)30(36)39-3/h4-5,10-16,19-20,27-28H,6-9H2,1-3H3,(H,33,34)/t19?,20?,27-,28-/m0/s1
• InChIKey: DSEFZSHRSVVURG-INAQWKNSSA-N
• XLogP: 5.48
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 159593299) is methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(C)cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1.

What is the InChIKey of methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is DSEFZSHRSVVURG-INAQWKNSSA-N. The full InChI is InChI=1S/C30H31FN4O4S/c1-17-4-10-22(11-5-17)40(37,38)35-16-24(23-14-21(31)15-32-29(23)35)25-12-18(2)13-26(33-25)34-28-20-8-6-19(7-9-20)27(28)30(36)39-3/h4-5,10-16,19-20,27-28H,6-9H2,1-3H3,(H,33,34)/t19?,20?,27-,28-/m0/s1.

What are the key properties of methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?

methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 562.67 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 159593299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).